1-[(2-chloro-4-fluorophenyl)methyl]-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]piperidin-1-ium-4-carboxamide
Formula:C21H21N4O5ClF
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-[(2-chloro-4-fluorophenyl)methyl]-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]piperidin-1-ium-4-carboxamide is a drug-like molecule.
| MolName | 1-[(2-chloro-4-fluorophenyl)methyl]-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]piperidin-1-ium-4-carboxamide |
| MolecularFormula | C21H21N4O5ClF |
| Smiles | [O-][N+](c1c(/C=N\NC(C2CC[NH+](Cc(ccc(F)c3)c3Cl)CC2)=O)cc2OCOc2c1)=O |
| InChI | InChI=1S/C21H20ClFN4O5/c22-17-8-16(23)2-1-14(17)11-26-5-3-13(4-6-26)21(28)25-24-10-15-7-19-20(32-12-31-19)9-18(15)27(29)30/h1-2,7-10,13H,3-6,11-12H2,(H,25,28)/p+1 |
| InChIK | ZEJYDUZPMRCWHH-UHFFFAOYSA-O |
| TotalMolweight | 463.872 |
| Molweight | 463.872 |
| MonoisotopicMass | 463.118451 |
| CLogP | 2.5671 |
| CLogS | -6.034 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 344.83 |
| Relative PSA | 0.30166 |
| PolarSurfaceArea | 110.18 |
| Druglikeness | -1.2812 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.59375 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 11 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 1-[(2-chloro-4-fluorophenyl)methyl]-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]piperidin-1-ium-4-carboxamide | 2 - 1-[(2-chloro-4-fluorophenyl)methyl]-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]piperidin-1-ium-4-carboxamide
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